imazamox_CONF13_gas

Title:	imazamox_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430141
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
imazamox_CONF13_gas
O	3.535871	2.356656	0.636535
O	-5.515209	1.101067	0.438753
O	-0.087545	-2.635995	0.303900
O	-0.520587	-2.635342	-1.893642
N	1.617535	-0.394919	-0.519065
N	1.361935	1.641964	0.372219
N	-1.345551	1.473727	0.070990
C	2.956999	0.128138	-0.282444
C	3.688943	-0.807439	0.711698
C	2.729679	1.526986	0.307646
C	3.688257	0.240121	-1.618284
C	5.157700	-0.446198	0.911707
C	2.973824	-0.892040	2.057870
C	0.795329	0.489006	-0.127294
C	-0.665350	0.365287	-0.195771
C	-1.285902	-0.826088	-0.561646
C	-2.665303	-0.812145	-0.702589
C	-3.383626	0.342170	-0.438851
C	-2.661141	1.461455	-0.034470
C	-0.561624	-2.107998	-0.820365
C	-4.882834	0.401857	-0.590560
C	-5.489223	0.432222	1.672882
H	3.641390	-1.797363	0.244289
H	3.884558	-0.753857	-2.020589
H	3.084221	0.781094	-2.346324
H	4.632874	0.769009	-1.506368
H	5.728399	-0.499195	-0.014564
H	5.278445	0.554856	1.323652
H	5.615466	-1.149207	1.609367
H	3.012519	0.056801	2.597059
H	3.459224	-1.635811	2.691219
H	1.930484	-1.187814	1.952427
H	0.841148	2.447480	0.679552
H	-3.182662	-1.715970	-1.003649
H	-3.173109	2.384664	0.212994
H	-5.132713	0.925213	-1.517564
H	-5.277575	-0.620993	-0.688786
H	0.415567	-3.430547	0.081190
H	-5.964176	-0.554964	1.612390
H	-6.046642	1.038034	2.385340
H	-4.473512	0.294345	2.060713

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.202691
O2	C22	1.403960
O2	C21	1.395807
O3	H38	0.966455
O3	C20	1.329475
O4	C20	1.196536
N5	C14	1.269185
N5	C8	1.457306
N6	C14	1.378357
N6	C10	1.374086
N6	H33	1.007238
N7	C19	1.319867
N7	C15	1.327582
C8	C10	1.535140
C8	C11	1.527006
C8	C9	1.548988
C9	C12	1.525695
C9	H23	1.095756
C9	C13	1.526673
C11	H26	1.088370
C11	H25	1.089749
C11	H24	1.090126
C12	H29	1.091101
C12	H27	1.089258
C12	H28	1.089214
C13	H30	1.092026
C13	H31	1.090843
C13	H32	1.089568
C14	C15	1.467508
C15	C16	1.392237
C16	C17	1.386653
C16	C20	1.494927
C17	C18	1.384915
C17	H34	1.084065
C18	C19	1.392231
C18	C21	1.508046
C19	H35	1.084281
C21	H36	1.093470
C21	H37	1.100768
C22	H40	1.088724
C22	H41	1.095943
C22	H39	1.097167

Total SCF energy

	Value	Units
Total Energy	-1048.32242924	Eh
Nuclear Repulsion	1861.05597270	Eh
Electronic Energy	-2909.37840195	Eh
One Electron Energy	-5125.00124876	Eh
Two Electron Energy	2215.62284681	Eh
Potential Energy	-2092.31822506	Eh
Kinetic Energy	1043.99579582	Eh
Virial Ratio	2.00414430
Dispersion correction	-0.020900719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.05072	-9.50372	-1.45300
y	-3.78877	2.95122	-0.83755
z	7.67532	-7.15453	0.52079
μ [Debye]			4.46368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32242924	Eh
Final Single Point Energy	-1048.34332996
Nuclear Repulsion	1861.0559727	Eh
Dispersion correction	-0.020900719	Eh

Report data

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